4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-2-one

• ChemBase编号: 219170
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CC(=O)NCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H20N2O5/c1-10-9-26-18-12(3)19-14(6-13(10)18)11(2)15(20(25)27-19)7-17(24)22-5-4-21-16(23)8-22/h6,9H,4-5,7-8H2,1-3H3,(H,21,23)
• InChIKey: FVFIVCPTMVMUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-2-one
• IUPAC传统名: 4-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperazin-2-one

登记号

• PubChem SID: 164275080
• PubChem CID: 16409087

理论计算性质

• Acid pKa: 13.556121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1521991
• LogD (pH = 7.4): 1.1521989
• Log P: 1.1521991
• 摩尔折射率: 97.8277 cm^3
• 极化性: 38.202328 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds